iterations/neb0_image09_iter73.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image09
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.225167483404 0.524390919675 0.345115065926} C1 1 1
14 {} {0.277833416364 0.486531513683 0.304385814338} Si1 2 1
14 {} {0.179213149207 0.533828600822 0.264271857781} Si2 3 1
8 {} {0.292166797208 0.517498237951 0.206659312702} O1 4 1
8 {} {0.31544714613 0.513020686387 0.378461939639} O2 5 1
6 {} {0.27897638734 0.394418623043 0.297861925408} C2 6 1
6 {} {0.148650112507 0.453446470488 0.246189285924} C3 7 1
8 {} {0.2044126419 0.560821319809 0.171039139121} O3 8 1
8 {} {0.143387133001 0.594310252484 0.292123846413} O4 9 1
14 {} {0.367843299752 0.537045231951 0.380447424148} Si3 10 1
7 {} {0.39653405036 0.464448799161 0.403232977837} N1 11 1
14 {} {0.447688683277 0.4700932547 0.33551778127} Si4 12 1
14 {} {0.38242636027 0.413702336878 0.503303997453} Si5 13 1
7 {} {0.356917640862 0.459650680117 0.588484737461} N2 14 1
7 {} {0.441874024268 0.539921560369 0.31366059844} N3 15 1
1 {} {0.214597374362 0.496066004427 0.404319023294} H1 16 1
1 {} {0.23489520441 0.574755034871 0.368137082864} H2 17 1
1 {} {0.268803677081 0.541127521703 0.174747302435} H3 18 1
1 {} {0.273970562814 0.371114827096 0.363133325091} H4 19 1
1 {} {0.310858810038 0.376069852987 0.271315887772} H5 20 1
1 {} {0.252869342514 0.376384752858 0.252932095351} H6 21 1
1 {} {0.122079200715 0.459016018969 0.196069462693} H7 22 1
1 {} {0.133474887658 0.436233050237 0.309108749754} H8 23 1
1 {} {0.171401649695 0.413590468011 0.223433015363} H9 24 1
1 {} {0.186266290346 0.582967403254 0.127105908785} H10 25 1
1 {} {0.116055340014 0.580617223622 0.319812355934} H11 26 1
1 {} {0.378529617376 0.567261320613 0.275314831457} H12 27 1
1 {} {0.373075265035 0.588939940338 0.43795048118} H13 28 1
1 {} {0.478800111968 0.450023281634 0.391297103683} H14 29 1
1 {} {0.447162140368 0.422502027786 0.268212659802} H15 30 1
1 {} {0.351762310611 0.361046788707 0.475049893753} H16 31 1
1 {} {0.426042015424 0.387134560249 0.539107986326} H17 32 1
1 {} {0.324041882185 0.473052951609 0.579543278481} H18 33 1
1 {} {0.375759476511 0.486253862404 0.632739083532} H19 34 1
1 {} {0.459500203016 0.566837970295 0.304752869506} H20 35 1
1 {} {0.400728599644 0.589883783762 0.330471766345} H21 36 1
6 {} {0.652602946383 0.656901501825 0.469393138789} C4 37 1
14 {} {0.612343868113 0.579213194302 0.445347049366} Si6 38 1
14 {} {0.635490865182 0.736951290129 0.419008737992} Si7 39 1
8 {} {0.588165688181 0.59235923741 0.348560992356} O5 40 1
8 {} {0.628901634981 0.499651370274 0.437732949634} O6 41 1
6 {} {0.56746464816 0.580484080765 0.531764161016} C5 42 1
6 {} {0.586267121075 0.774748028076 0.466610565662} C6 43 1
8 {} {0.630846111399 0.71730730497 0.311595583259} O7 44 1
8 {} {0.678125920111 0.781070879432 0.431812841558} O8 45 1
14 {} {0.628110938132 0.41995206324 0.416259419797} Si8 46 1
7 {} {0.57855887045 0.375041236167 0.43422553688} N4 47 1
14 {} {0.559906522375 0.324788056745 0.347446250441} Si9 48 1
14 {} {0.556164610702 0.369390264407 0.542761456721} Si10 49 1
7 {} {0.592532615682 0.385402249595 0.628555562405} N5 50 1
7 {} {0.593535600985 0.261653566569 0.30819403186} N6 51 1
1 {} {0.646672787925 0.650042315487 0.542271653955} H22 52 1
1 {} {0.687379910823 0.638830454366 0.458872555872} H23 53 1
1 {} {0.595844283108 0.622973900082 0.306040350603} H24 54 1
1 {} {0.571841150888 0.597517902332 0.580177230437} H25 55 1
1 {} {0.568045601173 0.539769179501 0.539241343673} H26 56 1
1 {} {0.544069682828 0.600670663148 0.511088736914} H27 57 1
1 {} {0.585092658887 0.823863706304 0.436087333305} H28 58 1
1 {} {0.58646993312 0.78202669477 0.538738597662} H29 59 1
1 {} {0.55530117139 0.749761542624 0.44983665636} H30 60 1
1 {} {0.633753171563 0.754883271466 0.272712637142} H31 61 1
1 {} {0.680645269596 0.812352009548 0.48186213909} H32 62 1
1 {} {0.635768196133 0.416950435003 0.318128155999} H33 63 1
1 {} {0.665737716153 0.395380316515 0.469045442359} H34 64 1
1 {} {0.518600034987 0.292527449153 0.379312742846} H35 65 1
1 {} {0.550606418918 0.366871445309 0.266984131862} H36 66 1
1 {} {0.519814882426 0.417373696006 0.556477821988} H37 67 1
1 {} {0.537979367051 0.299623753072 0.551245067783} H38 68 1
1 {} {0.596360561721 0.434388386116 0.645834655055} H39 69 1
1 {} {0.619425300607 0.358685702579 0.642259818598} H40 70 1
1 {} {0.617715360751 0.27182434298 0.262610284484} H41 71 1
1 {} {0.602324166637 0.222064500103 0.346402504635} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
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Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
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ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Type string atom
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@data
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